N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 629887
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-10(2)15-17-8-13(12(4)18-15)16(20)19(5)9-14-11(3)6-7-21-14/h6-8,10H,9H2,1-5H3
• InChIKey: PUFKUSJAAUOMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(3-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3265603
• LogD (pH = 7.4): 3.3266723
• Log P: 3.3266737
• 摩尔折射率: 86.5551 cm^3
• 极化性: 32.278973 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.09
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4